methyl (2S)-2-acetamidohexanoate

C9H17NO3 — CID 15610118

IUPACmethyl (2S)-2-acetamidohexanoate
SMILESCCCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyHDPMAXFSLNFIOV-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About methyl (2S)-2-acetamidohexanoate

methyl (2S)-2-acetamidohexanoate (PubChem CID 15610118) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2S)-2-acetamidohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamidohexanoate
PubChem CID15610118
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2S)-2-acetamidohexanoate
SMILESCCCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyHDPMAXFSLNFIOV-QMMMGPOBSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamidohexanoate?
The IUPAC name of methyl (2S)-2-acetamidohexanoate (CID 15610118) is methyl (2S)-2-acetamidohexanoate.
What is the SMILES notation for methyl (2S)-2-acetamidohexanoate?
The canonical SMILES for methyl (2S)-2-acetamidohexanoate is CCCC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamidohexanoate?
The InChIKey is HDPMAXFSLNFIOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-acetamidohexanoate?
methyl (2S)-2-acetamidohexanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamidohexanoate is sourced from PubChem (CID 15610118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).